# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e4d239de-bc40-46e8-94b2-5f60ac15090a/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Na3Li3Sc2F12 / Ia-3d (230) / materials id 14023](https://mdr.nims.go.jp/datasets/fe35e995-1077-404c-af72-0710c1c7f690)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Li F Na Sc   1.0    12.5257442099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.5257442099999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5257442099999992 Li F Na Sc  24  96  24  16Direct   0.3750000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.3750000000000000  0.5000000000000000   0.7500000000000000  0.1250000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.0000000000000000  0.2500000000000000  0.3750000000000000   0.1250000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.3750000000000000   0.5000000000000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.1250000000000000  0.5000000000000000   0.1250000000000000  0.5000000000000000  0.2500000000000000   0.3750000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.3750000000000000 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0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000